Molecule

ID:102975

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O
Molecular Mass
248.70812
Exact Mass
248.07164073
Charge
0
InChI
InChI=1S/C13H12N2O.ClH/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;/h3-7,15H,1-2H3;1H
InChIKey
VNPLYCKZIUTKJM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]c1c2ccnc1C.Cl
Isomeric Smiles
Cl.COc1cc2c(cc1)c1ccnc(C)c1[nH]2
Calculated Properties
JChem
Acid pKa
13.542986
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1702937
LogD (pH = 7.4)
1.8238173
Log P
1.8469121
Molar Refractivity
62.37
Polarizability
26.53343
Polar Surface Area
37.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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